N-methyl-3-(propan-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 442304
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-13(2)16-11-17(21-20-16)18(24)22(3)12-14-5-7-15(8-6-14)23-10-4-9-19-23/h4-11,13H,12H2,1-3H3,(H,20,21)
• InChIKey: QEOWSINZKWIREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(propan-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.721602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6804237
• LogD (pH = 7.4): 2.6785898
• Log P: 2.6806073
• 摩尔折射率: 95.2619 cm^3
• 极化性: 35.76901 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.71
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5